1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid

C7HF15O5S — CID 139594690

IUPAC1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7HF15O5S/c8-1(9,7(21,22)28(23,24)25)3(13,14)26-5(17,18)6(19,20)27-4(15,16)2(10,11)12/h(H,23,24,25)
InChIKeyDEMGIBZDDIWHRW-UHFFFAOYSA-N
MW482.12 g/mol
LogP4.07
Rot. Bonds8

About 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid (PubChem CID 139594690) has the molecular formula C7HF15O5S and a molecular weight of 482.12 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid
PubChem CID139594690
Molecular FormulaC7HF15O5S
Molecular Weight482.12 g/mol
Exact Mass481.93
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7HF15O5S/c8-1(9,7(21,22)28(23,24)25)3(13,14)26-5(17,18)6(19,20)27-4(15,16)2(10,11)12/h(H,23,24,25)
InChIKeyDEMGIBZDDIWHRW-UHFFFAOYSA-N
XLogP4.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.12
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Perfluoro(2-ethoxyethane)sulfonic acid
CID 2776108
Potassium perfluoro-4-methyl-3,6-dioxaoctane-1-sulphonate
CID 23671509
PFSA-ether; C6HF13O5S
CID 22568736
mOPFLSA n=4
CID 139595561
mOPFLSA n=5
CID 139596849
Perfluoro-3,6-dioxa-4-methyl-7-octene-1-sulfonic acid
CID 61890
Perfluoro(4-methyl-3,6-dioxaoctane)sulfonyl fluoride
CID 14787949
OPFLSA_ii n=4
CID 101454725
1,1,2,2-Tetrafluoro-2-{[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoroethoxy)propan-2-yl]oxy}ethane-1-sulfonic acid
CID 138395264
OPFLSA_i n=3
CID 139595640
4-(Perfluoromethoxy)perfluorobutane sulfonic acid
CID 139596091
OPFLSA_i n=2
CID 139596680

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid (CID 139594690) is 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid?
The InChIKey is DEMGIBZDDIWHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF15O5S/c8-1(9,7(21,22)28(23,24)25)3(13,14)26-5(17,18)6(19,20)27-4(15,16)2(10,11)12/h(H,23,24,25).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid has a molecular weight of 482.12 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 139594690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).